Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0852,-.8509,-.2261;-.4424,-.264,-1.4167;.2516,.161,.7205;-1.071,-1.6475,.3076;1.1364,-1.6863,-.4866;-1.0491,.9856,1.2498;2.0656,-1.2267,-.9311;3.5201,2.0907,.056;-3.6801,-.7438,2.9432;-3.4031,2.166,-1.3381;3.1097,-.7361,-1.4519;3.0559,-.6563,-2.4099;-1.9705,1.3401,1.3482;-2.5731,.567,1.6719;3.4397,.1318,-1.0824;-2.2657,1.6531,.408;-3.4095,-.5989,2.0318;-3.0561,-1.4299,1.6963;4.0012,1.5342,-.5617;4.9353,1.6362,-.3599;-2.5147,2.0082,-1.0057;-2.0691,1.417,-1.6238;1.3198,-2.3868,.1504; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 665.4297150430 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.866e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0852,-.8509,-.2261;-.4424,-.264,-1.4167;.2516,.161,.7205;-1.071,-1.6475,.3076;1.1364,-1.6863,-.4866;-1.0491,.9856,1.2498;2.0656,-1.2267,-.9311;3.5201,2.0907,.056;-3.6801,-.7438,2.9432;-3.4031,2.166,-1.3381;3.1097,-.7361,-1.4519;3.0559,-.6563,-2.4099;-1.9705,1.3401,1.3482;-2.5731,.567,1.6719;3.4397,.1318,-1.0824;-2.2657,1.6531,.408;-3.4095,-.5989,2.0318;-3.0561,-1.4299,1.6963;4.0012,1.5342,-.5617;4.9353,1.6362,-.3599;-2.5147,2.0082,-1.0057;-2.0691,1.417,-1.6238;1.3198,-2.3868,.1504; -782.04728417 665.42971504 -1447.47699921 -2396.34683381 948.86983460 -1559.37388326 777.32659910 2.00607298 46.000004279141 46.000004279141 92.000008558282 -49.268990415637 -4.186754190781 -53.455744606418 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.6696 -685.2366 -685.1819 -535.9706 -535.2319 -535.0945 -535.0007 -534.9821 -534.6347 -196.0416 -39.4415 -38.1643 -38.0337 -36.4416 -35.6172 -35.0645 -34.8705 -34.8380 -34.4421 -21.9448 -21.8393 -21.7450 -21.3717 -20.9582 -20.8878 -20.7925 -20.4747 -19.8343 -19.0557 -18.7764 -17.9290 -17.4897 -16.7513 -16.6941 -16.5462 -16.4019 -16.2162 -15.8971 -15.7018 -15.5072 -15.1676 -15.0589 -14.8680 -14.7422 -14.6888 -14.4124 -0.9088 -0.6607 -0.2686 0.0786 0.7446 1.6727 1.8239 1.9331 2.0045 3.8397 4.2948 4.3879 4.6139 5.2517 5.8386 5.9655 7.0517 7.9620 8.7598 10.1261 11.3052 16.4930 17.8025 17.9653 18.6087 18.9037 19.2825 19.4669 20.5640 20.6263 21.0895 21.5533 21.9806 22.0165 22.6068 22.7145 22.7857 23.0120 23.7545 24.5673 24.9862 26.0623 26.1580 26.6643 27.0672 27.5932 27.7088 28.1168 28.4198 28.5962 28.8423 29.1086 29.2518 29.6304 30.0155 30.4344 30.8047 31.1591 31.3902 31.7856 32.4641 32.9940 33.3559 34.0684 34.5758 35.5522 36.0904 38.1393 38.7039 41.6776 41.9136 42.1877 42.6589 43.1559 43.2675 43.6306 43.6997 43.7862 43.8818 43.9778 44.0199 44.2776 44.3610 44.5854 44.9488 45.1644 45.4275 45.4783 45.5341 45.8954 46.2035 47.1605 47.9645 48.4840 49.0366 49.1692 49.8933 52.7290 56.5570 60.7923 61.1445 61.3503 61.4088 62.9590 64.1821 64.8174 66.0160 67.8854 68.2286 68.4910 68.6632 69.2711 72.5227 73.8593 74.5127 77.3489 78.4847 83.9647 85.2150 85.8695 266.9275 683.4455 683.5270 686.9933 689.3125 692.8201 693.5495 886.3630 887.4814 895.7653 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.747216 -0.363107 -0.411774 -0.369380 -0.756059 0.516761 0.548244 0.460076 0.471664 0.470809 -0.871463 0.473126 -0.857656 0.513296 0.501035 0.515495 -0.831739 0.476376 -0.829794 0.463511 -0.834873 0.478054 0.490181 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2528 9.3631 9.4118 9.3694 8.7561 0.4832 0.4518 0.5399 0.5283 0.5292 8.8715 0.5269 8.8577 0.4867 0.4990 0.4845 8.8317 0.5236 8.8298 0.5365 8.8349 0.5219 0.5098 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7472 -0.3631 -0.4118 -0.3694 -0.7561 0.5168 0.5482 0.4601 0.4717 0.4708 -0.8715 0.4731 -0.8577 0.5133 0.5010 0.5155 -0.8317 0.4764 -0.8298 0.4635 -0.8349 0.4781 0.4902 3.5880 1.0495 1.0005 1.0417 1.8886 0.7570 0.7039 0.7716 0.7624 0.7635 1.7065 0.7616 1.7545 0.7613 0.7737 0.7572 1.7428 0.7659 1.7240 0.7685 1.7380 0.7671 0.7450 3.5880 1.0495 1.0005 1.0417 1.8886 0.7570 0.7039 0.7716 0.7624 0.7635 1.7065 0.7616 1.7545 0.7613 0.7737 0.7572 1.7428 0.7659 1.7240 0.7685 1.7380 0.7671 0.7450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9829 0.8146 0.9827 0.7273 0.1419 0.3903 0.7320 0.6104 0.3028 0.7700 0.7596 0.7605 0.7582 0.5943 0.5351 0.5343 0.2219 0.1749 0.2216 0.7419 0.7673 0.7337 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007573401 -781.983601758959 2.40435 -1.93760 0.46675 6.65395 -6.02643 0.62752 1.49713 -0.83109 0.66605 1.02725 2.61107 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0855,-.8513,-.2271;-.4422,-.2653,-1.4181;.2487,.1609,.7197;-1.0705,-1.6494,.3058;1.1379,-1.6847,-.4859;-1.0515,.9863,1.2497;2.0658,-1.2252,-.9317;3.5248,2.0895,.0577;-3.6797,-.743,2.9442;-3.4051,2.1636,-1.3384;3.1098,-.7352,-1.4528;3.0562,-.6568,-2.4111;-1.9725,1.3413,1.3486;-2.575,.5683,1.6728;3.44,.1326,-1.0843;-2.2678,1.6539,.4081;-3.4097,-.5988,2.0326;-3.0554,-1.4298,1.6978;4.0044,1.5332,-.5603;4.9382,1.6335,-.3589;-2.5168,2.0076,-1.0057;-2.07,1.4177,-1.6235;1.3216,-2.3849,.1504; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 665.3366594656 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.863e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.023 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0855,-.8513,-.2271;-.4422,-.2653,-1.4181;.2487,.1609,.7197;-1.0705,-1.6494,.3058;1.1379,-1.6847,-.4859;-1.0515,.9863,1.2497;2.0658,-1.2252,-.9317;3.5248,2.0895,.0577;-3.6797,-.743,2.9442;-3.4051,2.1636,-1.3384;3.1098,-.7352,-1.4528;3.0562,-.6568,-2.4111;-1.9725,1.3413,1.3486;-2.575,.5683,1.6728;3.44,.1326,-1.0843;-2.2678,1.6539,.4081;-3.4097,-.5988,2.0326;-3.0554,-1.4298,1.6978;4.0044,1.5332,-.5603;4.9382,1.6335,-.3589;-2.5168,2.0076,-1.0057;-2.07,1.4177,-1.6235;1.3216,-2.3849,.1504; -782.04724313 665.33665947 -1447.38390259 -2396.15903448 948.77513189 -1559.38127128 777.33402815 2.00606331 46.000004855645 46.000004855645 92.000009711291 -49.269957933399 -4.186816533601 -53.456774467000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-17.9302 -17.4890 -16.7509 -16.6951 -16.5462 -16.4016 -16.2173 -15.8958 -15.7018 -15.5063 -15.1660 -15.0571 -14.8689 -14.7452 -14.6888 -14.4119 -0.9084 -0.6564 -0.2686 0.0860 0.7471 1.6736 1.8242 1.9355 2.0105 3.8414 4.2992 4.3899 4.6135 5.2521 5.8375 5.9686 7.0602 7.9622 8.7626 10.1342 11.3103 16.4874 17.8041 17.9680 18.6093 18.9049 19.2854 19.4688 20.5626 20.6244 21.0907 21.5572 21.9850 22.0158 22.6101 22.7206 22.7911 23.0114 23.7550 24.5730 24.9886 26.0615 26.1594 26.6581 27.0677 27.6000 27.7091 28.1190 28.4144 28.5943 28.8442 29.1098 29.2491 29.6293 30.0160 30.4324 30.8095 31.1649 31.3926 31.7847 32.4654 32.9936 33.3556 34.0651 34.5748 35.5529 36.0930 38.1450 38.7110 41.6827 41.9176 42.1870 42.6651 43.1555 43.2632 43.6316 43.6979 43.7844 43.8813 43.9777 44.0169 44.2772 44.3590 44.5847 44.9485 45.1673 45.4317 45.4784 45.5324 45.8932 46.2002 47.1691 47.9663 48.4823 49.0428 49.1684 49.8916 52.7267 56.5523 60.7931 61.1439 61.3552 61.4324 62.9637 64.1963 64.8225 66.0179 67.8857 68.2293 68.5209 68.6738 69.2930 72.5251 73.8614 74.5071 77.3690 78.5046 83.9712 85.2208 85.8791 266.9320 683.4501 683.5284 686.9885 689.3133 692.8157 693.5575 886.3711 887.4868 895.7680 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.747086 -0.362958 -0.411628 -0.369277 -0.756295 0.516684 0.548328 0.460054 0.471660 0.470853 -0.871511 0.473113 -0.857608 0.513252 0.501057 0.515525 -0.831724 0.476405 -0.829893 0.463503 -0.834894 0.478081 0.490185 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2529 9.3630 9.4116 9.3693 8.7563 0.4833 0.4517 0.5399 0.5283 0.5291 8.8715 0.5269 8.8576 0.4867 0.4989 0.4845 8.8317 0.5236 8.8299 0.5365 8.8349 0.5219 0.5098 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7471 -0.3630 -0.4116 -0.3693 -0.7563 0.5167 0.5483 0.4601 0.4717 0.4709 -0.8715 0.4731 -0.8576 0.5133 0.5011 0.5155 -0.8317 0.4764 -0.8299 0.4635 -0.8349 0.4781 0.4902 3.5881 1.0496 1.0006 1.0418 1.8882 0.7571 0.7038 0.7716 0.7624 0.7635 1.7064 0.7616 1.7546 0.7613 0.7737 0.7571 1.7428 0.7659 1.7238 0.7685 1.7380 0.7670 0.7450 3.5881 1.0496 1.0006 1.0418 1.8882 0.7571 0.7038 0.7716 0.7624 0.7635 1.7064 0.7616 1.7546 0.7613 0.7737 0.7571 1.7428 0.7659 1.7238 0.7685 1.7380 0.7670 0.7450 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9832 0.8148 0.9829 0.7269 0.1418 0.3904 0.7320 0.6106 0.3027 0.7700 0.7596 0.7605 0.7582 0.5945 0.5351 0.5343 0.2219 0.1747 0.2215 0.7419 0.7673 0.7338 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007570787 -781.983602380218 2.41010 -1.94320 0.46690 6.66075 -6.03204 0.62870 1.50616 -0.83945 0.66671 1.02847 2.61417 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0855,-.8513,-.2271;-.4422,-.2653,-1.4181;.2487,.1609,.7197;-1.0705,-1.6494,.3058;1.1379,-1.6847,-.4859;-1.0515,.9863,1.2497;2.0658,-1.2252,-.9317;3.5248,2.0895,.0577;-3.6797,-.743,2.9442;-3.4051,2.1636,-1.3384;3.1098,-.7352,-1.4528;3.0562,-.6568,-2.4111;-1.9725,1.3413,1.3486;-2.575,.5683,1.6728;3.44,.1326,-1.0843;-2.2678,1.6539,.4081;-3.4097,-.5988,2.0326;-3.0554,-1.4298,1.6978;4.0044,1.5332,-.5603;4.9382,1.6335,-.3589;-2.5168,2.0076,-1.0057;-2.07,1.4177,-1.6235;1.3216,-2.3849,.1504; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 665.3366594656 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.863e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.034 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.0855,-.8513,-.2271;-.4422,-.2653,-1.4181;.2487,.1609,.7197;-1.0705,-1.6494,.3058;1.1379,-1.6847,-.4859;-1.0515,.9863,1.2497;2.0658,-1.2252,-.9317;3.5248,2.0895,.0577;-3.6797,-.743,2.9442;-3.4051,2.1636,-1.3384;3.1098,-.7352,-1.4528;3.0562,-.6568,-2.4111;-1.9725,1.3413,1.3486;-2.575,.5683,1.6728;3.44,.1326,-1.0843;-2.2678,1.6539,.4081;-3.4097,-.5988,2.0326;-3.0554,-1.4298,1.6978;4.0044,1.5332,-.5603;4.9382,1.6335,-.3589;-2.5168,2.0076,-1.0057;-2.07,1.4177,-1.6235;1.3216,-2.3849,.1504; -782.04723250 665.33665947 -1447.38389197 -2396.15837164 948.77447968 -1559.38058720 777.33335470 2.00606417 46.000004855900 46.000004855900 92.000009711800 -49.269938516345 -4.186815821529 -53.456754337874 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-17.9301 -17.4886 -16.7508 -16.6947 -16.5461 -16.4014 -16.2171 -15.8957 -15.7016 -15.5061 -15.1660 -15.0567 -14.8689 -14.7446 -14.6884 -14.4108 -0.9084 -0.6562 -0.2685 0.0863 0.7472 1.6736 1.8242 1.9357 2.0107 3.8415 4.2994 4.3900 4.6136 5.2522 5.8375 5.9687 7.0604 7.9625 8.7627 10.1343 11.3104 16.4875 17.8042 17.9681 18.6093 18.9050 19.2856 19.4689 20.5627 20.6245 21.0910 21.5574 21.9852 22.0158 22.6104 22.7209 22.7913 23.0116 23.7553 24.5733 24.9888 26.0617 26.1596 26.6583 27.0678 27.6004 27.7095 28.1193 28.4145 28.5945 28.8446 29.1100 29.2493 29.6294 30.0160 30.4324 30.8095 31.1650 31.3926 31.7847 32.4655 32.9936 33.3556 34.0651 34.5748 35.5530 36.0931 38.1451 38.7111 41.6828 41.9176 42.1870 42.6652 43.1556 43.2636 43.6319 43.6981 43.7846 43.8814 43.9778 44.0173 44.2774 44.3597 44.5855 44.9488 45.1674 45.4321 45.4785 45.5328 45.8935 46.2002 47.1693 47.9666 48.4825 49.0431 49.1686 49.8916 52.7269 56.5527 60.7934 61.1439 61.3556 61.4331 62.9638 64.1964 64.8226 66.0180 67.8858 68.2294 68.5216 68.6741 69.2934 72.5253 73.8614 74.5072 77.3694 78.5049 83.9712 85.2208 85.8791 266.9320 683.4515 683.5293 686.9893 689.3150 692.8156 693.5584 886.3710 887.4867 895.7679 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.747077 -0.362956 -0.411630 -0.369281 -0.756258 0.516685 0.548323 0.460038 0.471661 0.470843 -0.871520 0.473113 -0.857614 0.513253 0.501055 0.515523 -0.831725 0.476406 -0.829856 0.463488 -0.834870 0.478072 0.490172 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2529 9.3630 9.4116 9.3693 8.7563 0.4833 0.4517 0.5400 0.5283 0.5292 8.8715 0.5269 8.8576 0.4867 0.4989 0.4845 8.8317 0.5236 8.8299 0.5365 8.8349 0.5219 0.5098 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7471 -0.3630 -0.4116 -0.3693 -0.7563 0.5167 0.5483 0.4600 0.4717 0.4708 -0.8715 0.4731 -0.8576 0.5133 0.5011 0.5155 -0.8317 0.4764 -0.8299 0.4635 -0.8349 0.4781 0.4902 3.5881 1.0496 1.0006 1.0418 1.8882 0.7571 0.7038 0.7716 0.7624 0.7635 1.7064 0.7616 1.7546 0.7613 0.7737 0.7571 1.7428 0.7659 1.7239 0.7685 1.7380 0.7670 0.7450 3.5881 1.0496 1.0006 1.0418 1.8882 0.7571 0.7038 0.7716 0.7624 0.7635 1.7064 0.7616 1.7546 0.7613 0.7737 0.7571 1.7428 0.7659 1.7239 0.7685 1.7380 0.7670 0.7450 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9832 0.8148 0.9829 0.7269 0.1418 0.3904 0.7321 0.6106 0.3026 0.7700 0.7596 0.7605 0.7582 0.5945 0.5351 0.5343 0.2219 0.1747 0.2215 0.7419 0.7673 0.7338 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007570787 -781.983591753059 2.41010 -1.94321 0.46690 6.66075 -6.03204 0.62870 1.50616 -0.83948 0.66667 1.02845 2.61412